N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide

C17H18N2O2S2 — CID 70025508

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(Sc2ccccc2O)s1
InChIInChI=1S/C17H18N2O2S2/c20-13-3-1-2-4-14(13)22-16-8-7-15(23-16)17(21)19-12-9-10-5-6-11(12)18-10/h1-4,7-8,10-12,18,20H,5-6,9H2,(H,19,21)/t10-,11+,12-/m1/s1
InChIKeyXUYOCBGAODCQCC-GRYCIOLGSA-N
MW346.48 g/mol
LogP3.23
Rot. Bonds4

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide (PubChem CID 70025508) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide
PubChem CID70025508
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(Sc2ccccc2O)s1
InChIInChI=1S/C17H18N2O2S2/c20-13-3-1-2-4-14(13)22-16-8-7-15(23-16)17(21)19-12-9-10-5-6-11(12)18-10/h1-4,7-8,10-12,18,20H,5-6,9H2,(H,19,21)/t10-,11+,12-/m1/s1
InChIKeyXUYOCBGAODCQCC-GRYCIOLGSA-N
XLogP3.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide (CID 70025508) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(Sc2ccccc2O)s1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide?
The InChIKey is XUYOCBGAODCQCC-GRYCIOLGSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c20-13-3-1-2-4-14(13)22-16-8-7-15(23-16)17(21)19-12-9-10-5-6-11(12)18-10/h1-4,7-8,10-12,18,20H,5-6,9H2,(H,19,21)/t10-,11+,12-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide has a molecular weight of 346.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 70025508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).